ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate

C15H15N3O5 — CID 5303478

IUPACethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H15N3O5/c1-2-21-14(19)8-18-6-5-13(17-18)16-15(20)10-3-4-11-12(7-10)23-9-22-11/h3-7H,2,8-9H2,1H3,(H,16,17,20)
InChIKeyKCPSTMNKSYWYPX-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.43
Rot. Bonds5

About ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate

ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate (PubChem CID 5303478) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate
PubChem CID5303478
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Nameethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H15N3O5/c1-2-21-14(19)8-18-6-5-13(17-18)16-15(20)10-3-4-11-12(7-10)23-9-22-11/h3-7H,2,8-9H2,1H3,(H,16,17,20)
InChIKeyKCPSTMNKSYWYPX-UHFFFAOYSA-N
XLogP1.43
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate (CID 5303478) is ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate is CCOC(=O)Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate?
The InChIKey is KCPSTMNKSYWYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-2-21-14(19)8-18-6-5-13(17-18)16-15(20)10-3-4-11-12(7-10)23-9-22-11/h3-7H,2,8-9H2,1H3,(H,16,17,20).
What are the key properties of ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate?
ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate has a molecular weight of 317.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]acetate is sourced from PubChem (CID 5303478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).